Simulating equilibrium within aerosols and nonequilibrium between gases and aerosols

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Abstract
A numerical method to solve chemical equilibrium equations and a method of coupling the equilibrium calculations to nonequilibrium growth and evaporation are discussed. The equilibrium program solves any number of equations for gas, aqueous, ionic, and solid equilibrium concentrations over large spatial grids and particle size grids. It also simultaneously computes electrolyte mean mixed activity coefficients and aerosol liquid water content. Mean mixed activity coefficient calculations require mean binary activity coefficient information. Temperature‐dependent mean binary activity coefficient polynomials were constructed using mean binary activity coefficient data at 298 K, apparent molal enthalpy data, and apparent molal heat capacity data. The equilibrium solver is mole and charge conserving, requires iteration, but always converges. Solutions to the equilibrium equations are used for two purposes. The first is to estimate surface vapor pressures over particles containing a solution and/or a solid phase. Such vapor pressures are then applied in gas‐aerosol transfer equations. The second is to estimate intraparticle composition and size immediately after gas‐aerosol transfer.